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MMsINC code: MMs01528044

Type: Ionized
Formula: C₂₀H₁₄Cl₂NO₄S-

SMILES:

Clc1ccccc1N(S(=O)(=O)c1cc(ccc1Cl)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C20H15Cl2NO4S/c21-16-8-4-5-9-18(16)23(13-14-6-2-1-3-7-14)28(26,27)19-12-15(20(24)25)10-11-17(19)22/h1-12H,13H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1786 kcal/mol

Physical Properties
Molecular Weight: 435.307 g/mol	logS: -6.58863	SlogP: 4.0188	Reactive groups: 0

Topological Properties
Globularity: 0.197977	Sterimol/B1: 3.51155	Sterimol/B2: 3.84555	Sterimol/B3: 5.35091
Sterimol/B4: 8.02789	Sterimol/L: 14.5001

Surface and Volume Properties
Accessible surface: 597.902	Positive charged surface: 245.681	Negative charged surface: 352.22	Volume: 365.625
Hydrophobic surface: 462.018	Hydrophilic surface: 135.884

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01528043
ENAMINE-ZINC03886717